(S)-N1-((5S,8S,11S,14S,17S,20S,23S,26S)-11,14-bis((1H-imidazol-5-yl)methyl)-29-amino-17-(4-aminobutyl)-26-((S)-2-carbamoylpyrrolidine-1-carbonyl)-20-((R)-1-hydroxyethyl)-8-isopropyl-23-methyl-6,9,12,15,18,21,24,29-octaoxo-2-thia-7,10,13,16,19,22,25-heptaazanonacosan-5-yl)-2-((S)-5-guanidino-2-((S)-1-((S)-2-((S)-5-guanidino-2-((S)-2-stearamidopropanamido)pentanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)pentanamido)succinamide

ID: ALA1084197

PubChem CID: 46890835

Max Phase: Preclinical

Molecular Formula: C93H161N29O19S

Molecular Weight: 2021.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C93H161N29O19S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-74(126)108-56(6)78(128)110-62(32-27-41-104-92(98)99)81(131)118-69(46-54(2)3)91(141)122-44-30-35-71(122)87(137)113-63(33-28-42-105-93(100)101)80(130)116-68(49-73(96)125)86(136)112-64(39-45-142-9)83(133)119-75(55(4)5)88(138)117-67(48-60-51-103-53-107-60)85(135)115-66(47-59-50-102-52-106-59)84(134)111-61(31-25-26-40-94)82(132)120-76(58(8)123)89(139)109-57(7)79(129)114-65(37-38-72(95)124)90(140)121-43-29-34-70(121)77(97)127/h50-58,61-71,75-76,123H,10-49,94H2,1-9H3,(H2,95,124)(H2,96,125)(H2,97,127)(H,102,106)(H,103,107)(H,108,126)(H,109,139)(H,110,128)(H,111,134)(H,112,136)(H,113,137)(H,114,129)(H,115,135)(H,116,130)(H,117,138)(H,118,131)(H,119,133)(H,120,132)(H4,98,99,104)(H4,100,101,105)/t56-,57-,58+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-,76-/m0/s1

Standard InChI Key:  SAGCOJBDBVLGQJ-BKPNMOMLSA-N

Molfile:  

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 49128  1  0
 98139  1  6
 28123  1  0
123 32  1  0
140100  1  0
 97140  1  0
 57129  1  0
141104  1  0
103141  1  0
119 25  1  0
 31119  1  0
109142  1  0
 20  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1084197

   stearoyl-Ala-Arg-Leu-Pro-Arg-Asn-Met-Val-His-His-Lys-Thr-Ala-Gln-Pro-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2021.56

Molecular Weight (Monoisotopic): 2020.2244

AlogP: ┄

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Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Matsubara T, Onishi A, Saito T, Shimada A, Inoue H, Taki T, Nagata K, Okahata Y, Sato T..  (2010)  Sialic acid-mimic peptides as hemagglutinin inhibitors for anti-influenza therapy.,  53  (11): [PMID:20476787] [10.1021/jm1002183]

Source

Source(1):

• Scientific Literature